Semi-experimental equilibrium structure of pyrazinamide from gas-phase electron diffraction. How much experimental is it?

Tikhonov, D.; Vishnevskiy, Y.V.; Rykov, A.N.; Grikina, O.E.; Khaikin, L.S.

Информация о цитировании статьи получена из Web of Science, Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 1 апреля 2017 г.

Авторы: Tikhonov Denis, Vishnevskiy Yury V., Rykov Anatolii N., Grikina Olga E., Khaikin Leonid S.
Журнал: Journal of Molecular Structure
Том: 1132
Год издания: 2017
Издательство: Elsevier BV
Местоположение издательства: Netherlands
Первая страница: 20
Последняя страница: 27
DOI: 10.1016/j.molstruc.2016.05.090
Аннотация: A semi-experimental equilibrium structure of free molecules of pyrazinamide has been determined for the first time using gas electron diffraction method. The refinement was carried using regularization of geometry by calculated quantum chemical parameters. It is discussed to which extent is the final structure experimental. A numerical approach for estimation of the amount of experimental information in the refined parameters is suggested. The following values of selected internuclear distances were determined (values are in Å with 1σ in the parenthesis): re(Cpyrazine—Cpyrazine)av = 1.397(2), re(Npyrazine—Cpyrazine)av = 1.332(3), re(Cpyrazine—Camide) = 1.493(1), re(Namide—Camide) = 1.335(2), re(Oamide—Camide) = 1.219(1). The given standard deviations represent pure experimental uncertainties without the influence of theoretical data.
Добавил в систему: Тихонов Денис Сергеевич

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Semi-experimental equilibrium structure of pyrazinamide from gas-phase electron diffraction. How much experimental is it?статья

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